Halogen and solvent effect on conformational, vibrational and electronic properties of CH3(CH2)3CX2NH2 (X= H,F,Cl ve Br)

Effects of varying halogen and solvent on the conformational, vibrational and electronic properties of 1-pentanamine CH3(CH2)3CX2NH2 ( X = H, F, Cl or Br) were investigated by the density funcitonal theory (DFT) and time-dependent density functional theory (TDDFT) employing the B3LYP functional and 6-31++G(d,p) basis set in combination with the PCM. Computations were carried out with ten conformers of the compounds in the gas phase and both in non-polar (benzene) and polar (methanol) solvents.Present work explores the halogen and medium effect on the conformational preferences, structural parameters, dipole moments, NH2 vibrational frequencies UV spectra, highest occupied and lowest unoccupied moleculer orbitals (HOMO-LUMO) and density of states(DOS) spectra of the conformers.The atypical characteristics of fluorine and bromine affecting the electrical band gap, chemical hardness, electro-negativity, partial and overlap population density of states (PDOS or OPDOS) spectra and the absorptions band are observed, respectively. The findings of this research work will be useful for future studies involving conformations analogous to the compounds studied.